3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid

C31H24F9NO5 — CID 71526554

IUPAC3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C31H24F9NO5/c1-45-25-8-2-15(3-9-26(42)43)10-22(25)20-5-4-17(29(32,33)34)14-21(20)23-6-7-24-27(46-28(44)41(23)24)16-11-18(30(35,36)37)13-19(12-16)31(38,39)40/h2,4-5,8,10-14,23-24,27H,3,6-7,9H2,1H3,(H,42,43)/t23-,24-,27+/m0/s1
InChIKeyGTNKTGAHDLAMLO-NLJOTIRTSA-N
MW661.52 g/mol
LogP8.83
Rot. Bonds7

About 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid

3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid (PubChem CID 71526554) has the molecular formula C31H24F9NO5 and a molecular weight of 661.52 g/mol. Its IUPAC name is 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
PubChem CID71526554
Molecular FormulaC31H24F9NO5
Molecular Weight661.52 g/mol
Exact Mass661.15
IUPAC Name3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C31H24F9NO5/c1-45-25-8-2-15(3-9-26(42)43)10-22(25)20-5-4-17(29(32,33)34)14-21(20)23-6-7-24-27(46-28(44)41(23)24)16-11-18(30(35,36)37)13-19(12-16)31(38,39)40/h2,4-5,8,10-14,23-24,27H,3,6-7,9H2,1H3,(H,42,43)/t23-,24-,27+/m0/s1
InChIKeyGTNKTGAHDLAMLO-NLJOTIRTSA-N
XLogP8.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.52
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid (CID 71526554) is 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
The InChIKey is GTNKTGAHDLAMLO-NLJOTIRTSA-N. The full InChI is InChI=1S/C31H24F9NO5/c1-45-25-8-2-15(3-9-26(42)43)10-22(25)20-5-4-17(29(32,33)34)14-21(20)23-6-7-24-27(46-28(44)41(23)24)16-11-18(30(35,36)37)13-19(12-16)31(38,39)40/h2,4-5,8,10-14,23-24,27H,3,6-7,9H2,1H3,(H,42,43)/t23-,24-,27+/m0/s1.
What are the key properties of 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 661.52 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 71526554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).